- Computational mechanisms of Au and Pt catalyzed reactionsMarco-Contelles, José;Soriano, ElenaRead
- Mathematics and Topology of Fullerenes, TheCataldo, Franco;Graovac, Ante;Ori, OttorinoRead
- Theoretical and Experimental Sonochemistry Involving Inorganic SystemsPankaj;Ashokkumar, MuthupandianRead
- PeerJ Physical Chemistry sponsoring awards at WATOC conference6 days agoRead
- Molecules, Vol. 27, Pages 3948: The LAM of the Rings: Large Amplitude Motions in Aromatic Molecules Studied by Microwave Spectroscopy6 days agoRead
- Theoretical and computational investigations into mechanobactericidal activity of nanostructures at the bacteria-biomaterial interface: A critical review551 days agoRead
- Open PhD and Postdoc Positions in Theoretical and Computational Biophysics – Projects on Theory and Algorithms for Structure Determination618 days agoRead
- Open PhD and Postdoc Positions in Theoretical and Computational Biophysics618 days agoRead
- Postdoctoral Fellow in Computational Chemistry and Machine Learning332 days agoRead
- Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing Group 9 transition metal substituent: Bridged carbonyl ligands can enhance aromaticity538 days agoRead
- Postdoctoral Fellow at Notre Dame – Quantum Dynamics and Electrodynamics Simulation238 days agoRead
- A Novel Modeling Approach to Stochastically Evaluate the Impact of Pore Network Geometry, Chemistry and Topology on Fluid Transport549 days agoRead
- DFT computational insights into structural, electronic and spectroscopic parameters of 2-(2-Hydrazineyl)thiazole derivatives: a concise theoretical and experimental approach547 days agoRead
- The reactivity of neurotransmitters and their metabolites towards various nitrogen-centered radicals: Experimental, theoretical, and biotoxicity evaluation276 days agoRead
- IJMS, Vol. 22, Pages 6735: Photochemical Properties and Stability of BODIPY Dyes368 days agoRead
- Theoretical investigation on the mechanism of rhodium-catalyzed C-H dienylation of acetanilide with aryl allene653 days agoRead
- Theoretical study of the mechanism of palladium-catalyzed hydroaminocarbonylation of styrene with ammonium chloride614 days agoRead
- Theoretical study of the adsorption of gas molecules on Mg-embedded boron carbide (C3B) nanosheets: Implications for gas sensors601 days agoRead
- Current Challenges and Limitations in the Studies of Intrinsically Disordered Proteins in Neurodegenerative Diseases by Computer Simulations.591 days agoRead
- Theoretical study of the hydrogen abstraction reactions from substituted phenolic species558 days agoRead
- Theoretical understanding for anchoring effect of MOFs for lithium-sulfur batteries558 days agoRead
- Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]523 days agoRead
- Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach305 days agoRead
- Postdoctoral Associate at Yale – Quantum Chemistry and Condensed Matter Materials282 days agoRead
- Minerals, Vol. 11, Pages 1283: Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations220 days agoRead
- Computational studies of selective N-methylation in nicotinamide: Epigenetic reprogramming in cancer601 days agoRead
- Computational Chemistry and Physics Opportunities at D. E. Shaw Research46 days agoRead
- Computational investigation of flavonol-based GLP-1R agonists using DFT calculations and molecular docking653 days agoRead
- Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surface645 days agoRead
- Computational study of metal ions adsorption on pristine and heteroatom doped peritetracene639 days agoRead
- Theoretical kinetic analysis and molecular dynamic simulations for exploring the dissociation pathways of CF3OH581 days agoRead
- Theoretical rationale for the role of the strong halogen bond in the design and synthesis of organic semiconductor materials581 days agoRead
- Theoretical design and exploration of low-valent uranium metallocenes via manipulating cyclopentadienyl substituent558 days agoRead
- Theoretical Exploration on Phosphorescent Pt(II) Complexes with 2,2'-bipyridine Ligand: Influence of Isotope Effect and Ligand Modification on OLED Quantum Yield558 days agoRead
- Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach614 days agoRead
- Accurate theoretical modeling unravels changes in molecules interacting with quantum light558 days agoRead
- Computational Prediction of Binding Affinity for CDK2-ligand Complexes. A Protein Target for Cancer Drug Discovery321 days agoRead
- Computational and theoretical approaches for mechanistic understanding: general discussion613 days agoRead
- Theoretical study on the molecular stacking interaction and charge transport properties of triazasumanene crystals -from explanation to prediction521 days agoRead
- Computational Study of the Rovibrational Spectrum of CO2–N2647 days agoRead
- Thermoelectric Properties of GaN with Carrier Concentration Modulation: An Experimental and Theoretical Investigation564 days agoRead
- Theoretical Perspective on <em>Operando</em> Spectroscopy of Fluxional Nanocatalysts46 days agoRead
- Expression of Concern on: M. Emin Cinar, Thermal reaction of 1,8-diketone: A computational Study, Computational and Theoretical Chemistry 1170 (2019) 112641, https://doi.org/10.1016/j.comptc.2019.112641558 days agoRead
- A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry558 days agoRead
- Exploring Complex Reaction Networks Using Neural Network-Based Molecular Dynamics Simulation50 days agoRead
- Effect of mechanical strain on the energy of graphene-graphane interface: Theoretical study675 days agoRead
- The reaction of N2O with the Criegee intermediate: A theoretical study640 days agoRead
- Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation601 days agoRead
- Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical study558 days agoRead
- New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods551 days agoRead
- Medicine - All Feeds
- Allergology and Immunology
- Anatomy and Physiology
- Anesthesiology and Intensive Care
- Biochemistry
- Bioengineering
- Biophysics
- Biotechnology
- Cardiology
- Cardiothoracic Surgery
- Clinical Chemistry
- Clinical Medicine
- Complementary Medicine
- Cytology and Histology
- Dentistry
- Dermatology
- Endocrinology
- Forensic Medicine
- Gastroenterology
- General Practice
- Genetics
- Geriatrics
- Health services and Administration
- Hematology
- Infectious Diseases
- Internal Medicine
- Logopedics
- Medical Education and Humanities
- Medical Microbiology
- Medicine - Other
- Nephrology
- Neurology
- Neurosurgery
- Nursing
- Nutritional Sciences
- Obstetrics and Gynecology
- Occupational Health
- Oncology
- Ophthalmology
- Oral and Maxillofacial Surgery
- Orthopedics and Traumatology
- Otorhinolaryngology and Phoniatrics
- Pathology
- Pediatrics
- Pharmacology and Pharmacotherapy
- Physical and Rehabilitation Medicine
- Plastic Surgery
- Psychiatry
- Psychology
- Public Health
- Radiology
- Respiratory Medicine
- Rheumatology
- Sports Medicine
- Surgery
- Urology